3D structure for 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide (DB07181)

24832041
  -OEChem-10051720573D

44 46  0     1  0  0  0  0  0999 V2000
   -3.4527   -0.2456   -2.4525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    2.8162    1.9161 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735    0.6132    2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -3.4595    1.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752    1.1621    0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -1.9949    1.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7732   -1.5974    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -1.5435    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -0.1003   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.9692   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -0.6948    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -0.6972   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -1.5460   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.2717    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -0.2575   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.4984   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280    0.6825    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    0.0263    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -0.1177   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    2.0641    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850    1.8801   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.4497    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    2.6628   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    0.3059   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    0.5897   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    0.7444    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.5602    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -1.9862    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -2.0671   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.6387   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -0.3476    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -3.7240    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -3.7195    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -1.9282   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.4149    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767    0.2329    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.1079    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -0.2973   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    2.3460   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    3.7384   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    0.4213   -3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    0.9146   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    1.3673    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613    1.2904   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  2  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 26  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07181

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JYKFWUXBFJJDTP-HXUWFJFHSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](N)(CC1=CC(F)=CC=C1F)C1=CC=C(C=C1)C1=CC=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1

> <INCHI_KEY>
JYKFWUXBFJJDTP-HXUWFJFHSA-N

> <FORMULA>
C21H18F2N2O

> <MOLECULAR_WEIGHT>
352.3772

> <EXACT_MASS>
352.138719618

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949601350702104

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67101088274051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]-[1,1'-biphenyl]-3-carboxamide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.9551851733333327

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.640048973835253

> <JCHEM_PKA_STRONGEST_BASIC>
9.295385292740429

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
98.21659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide (DB07181)

Structure for 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide (DB07181)